6-(2-phenylethyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 751635
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c1([nH]c(=O)cc(n1)CCc1ccccc1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=c1cc(CCc2ccccc2)nc([nH]1)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C23H25N3O/c27-22-16-21(13-10-18-6-2-1-3-7-18)24-23(25-22)20-11-8-19(9-12-20)17-26-14-4-5-15-26/h1-3,6-9,11-12,16H,4-5,10,13-15,17H2,(H,24,25,27)
• InChIKey: ZLZKSFLBETWIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-phenylethyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-phenylethyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-phenylethyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.0

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.841916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70622784
• LogD (pH = 7.4): 2.1882184
• Log P: 3.3637962
• 摩尔折射率: 111.143 cm^3
• 极化性: 41.876915 Å^3
• 极化表面积: 44.7 Å^2